2-amino-3-bromo-5-chlorobenzoic acid

• ChemBase ID: 276659
• Molecular Formular: C7H5BrClNO2
• Molecular Mass: 250.4771
• Monoisotopic Mass: 248.91921809
• SMILES: c1(c(c(cc(c1)Cl)Br)N)C(=O)O
• Canonical SMILES: Clc1cc(Br)c(c(c1)C(=O)O)N
• InChI: InChI=1S/C7H5BrClNO2/c8-5-2-3(9)1-4(6(5)10)7(11)12/h1-2H,10H2,(H,11,12)
• InChIKey: PWXLBVZWVKCFHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-bromo-5-chlorobenzoic acid
• IUPAC Traditional name: 2-amino-3-bromo-5-chlorobenzoic acid
• Synonyms: 2-amino-3-bromo-5-chlorobenzoic acid

Database IDs

• MDL Number: MFCD04035658
• PubChem SID: 164332569
• PubChem CID: 11779931

CALCULATED PROPERTIES

• Acid pKa: 4.3484836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.637111
• LogD (pH = 7.4): -0.10869596
• Log P: 2.8247
• Molar Refractivity: 50.4422 cm^3
• Polarizability: 18.770567 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 2.956

Product Information

• Purity: 95%